Materials Data on Mo4P3 by Materials Project

Abstract

Mo4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form MoP5 square pyramids that share corners with four equivalent MoP6 octahedra, corners with four MoP5 square pyramids, corners with four MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with three MoP5 square pyramids, an edgeedge with one MoP5 trigonal bipyramid, and a faceface with one MoP6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–P bond distances ranging from 2.39–2.46 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to six P3- atoms to form MoP6 octahedra that share corners with four equivalent MoP6 octahedra, corners with two equivalent MoP5 square pyramids, corners with five MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with two equivalent MoP5 square pyramids, edges with two equivalent MoP5 trigonal bipyramids, a faceface with one MoP6 octahedra, and a faceface with one MoP5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mo–P bond distances ranging from 2.46–2.65 Å. In the third Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form MoP5 square pyramids that share corners with two equivalent MoP6 octahedra, corners with four MoP5 square pyramids, corners with three equivalent MoP5 trigonal bipyramids, an edgeedge with one MoP6 octahedra, and edges with eight MoP5 square pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–P bond distances ranging from 2.44–2.55 Å. In the fourth Mo+2.25+ site, Mo+2.25+ is bonded to six P3- atoms to form MoP6 octahedra that share corners with four equivalent MoP6 octahedra, corners with six MoP5 square pyramids, corners with three MoP5 trigonal bipyramids, edges with four equivalent MoP6 octahedra, edges with three MoP5 square pyramids, a faceface with one MoP6 octahedra, and a faceface with one MoP5 square pyramid. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mo–P bond distances ranging from 2.42–2.67 Å. In the fifth Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form distorted MoP5 square pyramids that share corners with two equivalent MoP6 octahedra, corners with four MoP5 square pyramids, corners with two equivalent MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with five MoP5 square pyramids, and edges with three MoP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mo–P bond distances ranging from 2.39–2.57 Å. In the sixth Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form distorted MoP5 trigonal bipyramids that share corners with four MoP6 octahedra, corners with five MoP5 square pyramids, corners with four MoP5 trigonal bipyramids, edges with two equivalent MoP5 square pyramids, edges with two equivalent MoP5 trigonal bipyramids, and a faceface with one MoP6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Mo–P bond distances ranging from 2.39–2.74 Å. In the seventh Mo+2.25+ site, Mo+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Mo–P bond distances ranging from 2.39–2.60 Å. In the eighth Mo+2.25+ site, Mo+2.25+ is bonded to five P3- atoms to form distorted MoP5 trigonal bipyramids that share corners with four MoP6 octahedra, corners with four MoP5 square pyramids, corners with two equivalent MoP5 trigonal bipyramids, edges with two equivalent MoP6 octahedra, edges with two MoP5 square pyramids, and edges with four MoP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Mo–P bond distances ranging from 2.43–2.50 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms. In the fifth P3- site, P3- is bonded to six Mo+2.25+ atoms to form distorted edge-sharing PMo6 pentagonal pyramids. In the sixth P3- site, P3- is bonded in a 7-coordinate geometry to seven Mo+2.25+ atoms.